MMsINC Database Search


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MMsINC code: MMs00126935

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O1CCC(CC1)(CNC(=O)CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO4/c18-14(6-7-15(19)20)17-12-16(8-10-21-11-9-16)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5828 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -2.05675	SlogP: 0.3811	Reactive groups: 0

Topological Properties
Globularity: 0.16411	Sterimol/B1: 2.55427	Sterimol/B2: 3.32661	Sterimol/B3: 3.96854
Sterimol/B4: 8.774	Sterimol/L: 13.684

Surface and Volume Properties
Accessible surface: 517.42	Positive charged surface: 337.617	Negative charged surface: 179.803	Volume: 283.875
Hydrophobic surface: 374.3	Hydrophilic surface: 143.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00126934
ASINEX-ZINC00379483